1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate

C11H18N6O2 — CID 23463407

About 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate

1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate (PubChem CID 23463407) has the molecular formula C11H18N6O2 and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate
• PubChem CID: 23463407
• Molecular Formula: C11H18N6O2
• Molecular Weight: 266.31 g/mol
• Exact Mass: 266.15
• IUPAC Name: 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CC)CNc1nc(N)nc(N)n1
• InChI: InChI=1S/C11H18N6O2/c1-4-7(19-8(18)6(2)3)5-14-11-16-9(12)15-10(13)17-11/h7H,2,4-5H2,1,3H3,(H5,12,13,14,15,16,17)
• InChIKey: ZHUGXYMYCLPDRM-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.31
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate (CID 23463407) is 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate?

The canonical SMILES for 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)CNc1nc(N)nc(N)n1.

What is the InChIKey of 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate?

The InChIKey is ZHUGXYMYCLPDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-4-7(19-8(18)6(2)3)5-14-11-16-9(12)15-10(13)17-11/h7H,2,4-5H2,1,3H3,(H5,12,13,14,15,16,17).

What are the key properties of 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate?

1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate has a molecular weight of 266.31 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23463407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).